----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:13:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.937527515000001 2.937527515000001 b 2.937527515000001 0.000000000000000 2.937527515000001 c 2.937527515000001 2.937527515000001 0.000000000000000 Atomic positions (fractional): *1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 *2 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 *3 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.875055030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.875055030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.875055030000001 Atomic positions (fractional): *1 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 1 2 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 1 3 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 1 4 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 1 *5 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 2 6 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 2 7 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 2 8 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 2 *9 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 3 10 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 3 11 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 3 12 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.750110060000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.750110060000003 0.000000000000000 c 0.000000000000000 0.000000000000000 11.750110060000003 Atomic positions (fractional): *1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 10 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 11 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 12 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 13 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 14 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 15 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 16 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 17 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 26 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 27 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 28 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 29 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 30 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 31 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 32 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 *33 Zn 0.12500000000000 0.37500000000000 0.37500000000000 65.380 > 2 34 Zn 0.62500000000000 0.37500000000000 0.37500000000000 65.380 > 2 35 Zn 0.12500000000000 0.87500000000000 0.37500000000000 65.380 > 2 36 Zn 0.62500000000000 0.87500000000000 0.37500000000000 65.380 > 2 37 Zn 0.12500000000000 0.37500000000000 0.87500000000000 65.380 > 2 38 Zn 0.62500000000000 0.37500000000000 0.87500000000000 65.380 > 2 39 Zn 0.12500000000000 0.87500000000000 0.87500000000000 65.380 > 2 40 Zn 0.62500000000000 0.87500000000000 0.87500000000000 65.380 > 2 41 Zn 0.12500000000000 0.12500000000000 0.12500000000000 65.380 > 2 42 Zn 0.62500000000000 0.12500000000000 0.12500000000000 65.380 > 2 43 Zn 0.12500000000000 0.62500000000000 0.12500000000000 65.380 > 2 44 Zn 0.62500000000000 0.62500000000000 0.12500000000000 65.380 > 2 45 Zn 0.12500000000000 0.12500000000000 0.62500000000000 65.380 > 2 46 Zn 0.62500000000000 0.12500000000000 0.62500000000000 65.380 > 2 47 Zn 0.12500000000000 0.62500000000000 0.62500000000000 65.380 > 2 48 Zn 0.62500000000000 0.62500000000000 0.62500000000000 65.380 > 2 49 Zn 0.37500000000000 0.37500000000000 0.12500000000000 65.380 > 2 50 Zn 0.87500000000000 0.37500000000000 0.12500000000000 65.380 > 2 51 Zn 0.37500000000000 0.87500000000000 0.12500000000000 65.380 > 2 52 Zn 0.87500000000000 0.87500000000000 0.12500000000000 65.380 > 2 53 Zn 0.37500000000000 0.37500000000000 0.62500000000000 65.380 > 2 54 Zn 0.87500000000000 0.37500000000000 0.62500000000000 65.380 > 2 55 Zn 0.37500000000000 0.87500000000000 0.62500000000000 65.380 > 2 56 Zn 0.87500000000000 0.87500000000000 0.62500000000000 65.380 > 2 57 Zn 0.37500000000000 0.12500000000000 0.37500000000000 65.380 > 2 58 Zn 0.87500000000000 0.12500000000000 0.37500000000000 65.380 > 2 59 Zn 0.37500000000000 0.62500000000000 0.37500000000000 65.380 > 2 60 Zn 0.87500000000000 0.62500000000000 0.37500000000000 65.380 > 2 61 Zn 0.37500000000000 0.12500000000000 0.87500000000000 65.380 > 2 62 Zn 0.87500000000000 0.12500000000000 0.87500000000000 65.380 > 2 63 Zn 0.37500000000000 0.62500000000000 0.87500000000000 65.380 > 2 64 Zn 0.87500000000000 0.62500000000000 0.87500000000000 65.380 > 2 *65 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 3 66 As 0.50000000000000 0.00000000000000 0.00000000000000 74.922 > 3 67 As 0.00000000000000 0.50000000000000 0.00000000000000 74.922 > 3 68 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 3 69 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 3 70 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 3 71 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 3 72 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 3 73 As 0.00000000000000 0.25000000000000 0.25000000000000 74.922 > 3 74 As 0.50000000000000 0.25000000000000 0.25000000000000 74.922 > 3 75 As 0.00000000000000 0.75000000000000 0.25000000000000 74.922 > 3 76 As 0.50000000000000 0.75000000000000 0.25000000000000 74.922 > 3 77 As 0.00000000000000 0.25000000000000 0.75000000000000 74.922 > 3 78 As 0.50000000000000 0.25000000000000 0.75000000000000 74.922 > 3 79 As 0.00000000000000 0.75000000000000 0.75000000000000 74.922 > 3 80 As 0.50000000000000 0.75000000000000 0.75000000000000 74.922 > 3 81 As 0.25000000000000 0.00000000000000 0.25000000000000 74.922 > 3 82 As 0.75000000000000 0.00000000000000 0.25000000000000 74.922 > 3 83 As 0.25000000000000 0.50000000000000 0.25000000000000 74.922 > 3 84 As 0.75000000000000 0.50000000000000 0.25000000000000 74.922 > 3 85 As 0.25000000000000 0.00000000000000 0.75000000000000 74.922 > 3 86 As 0.75000000000000 0.00000000000000 0.75000000000000 74.922 > 3 87 As 0.25000000000000 0.50000000000000 0.75000000000000 74.922 > 3 88 As 0.75000000000000 0.50000000000000 0.75000000000000 74.922 > 3 89 As 0.25000000000000 0.25000000000000 0.00000000000000 74.922 > 3 90 As 0.75000000000000 0.25000000000000 0.00000000000000 74.922 > 3 91 As 0.25000000000000 0.75000000000000 0.00000000000000 74.922 > 3 92 As 0.75000000000000 0.75000000000000 0.00000000000000 74.922 > 3 93 As 0.25000000000000 0.25000000000000 0.50000000000000 74.922 > 3 94 As 0.75000000000000 0.25000000000000 0.50000000000000 74.922 > 3 95 As 0.25000000000000 0.75000000000000 0.50000000000000 74.922 > 3 96 As 0.75000000000000 0.75000000000000 0.50000000000000 74.922 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.1996926 0.0000000 0.0000000 0.0000000 14.1996926 0.0000000 0.0000000 0.0000000 14.1996926 -------------------------- Born effective charges -------------------------- 1 Li 1.0118845 0.0000000 0.0000000 0.0000000 1.0118845 0.0000000 0.0000000 0.0000000 1.0118845 2 Zn 1.9376842 0.0000000 0.0000000 0.0000000 1.9376842 0.0000000 0.0000000 0.0000000 1.9376842 3 As -2.9495687 0.0000000 0.0000000 0.0000000 -2.9495687 0.0000000 0.0000000 0.0000000 -2.9495687 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 1710/1710 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 85 Number of blocks in projector: 85 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (85, 82), data: False |-- (34, 34), data: True |-- (51, 48), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.024 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.028 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 1710/1710 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 85 Number of blocks in projector: 85 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (85, 82), data: False |-- (34, 34), data: True |-- (51, 48), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:13:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:13:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.937527515000001 2.937527515000001 b 2.937527515000001 0.000000000000000 2.937527515000001 c 2.937527515000001 2.937527515000001 0.000000000000000 Atomic positions (fractional): 1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 2 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 3 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.750110060000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.750110060000003 0.000000000000000 c 0.000000000000000 0.000000000000000 11.750110060000003 Atomic positions (fractional): 1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 10 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 11 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 12 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 13 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 14 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 15 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 16 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 17 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 26 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 27 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 28 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 29 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 30 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 31 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 32 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 33 Zn 0.12500000000000 0.37500000000000 0.37500000000000 65.380 > 33 34 Zn 0.62500000000000 0.37500000000000 0.37500000000000 65.380 > 33 35 Zn 0.12500000000000 0.87500000000000 0.37500000000000 65.380 > 33 36 Zn 0.62500000000000 0.87500000000000 0.37500000000000 65.380 > 33 37 Zn 0.12500000000000 0.37500000000000 0.87500000000000 65.380 > 33 38 Zn 0.62500000000000 0.37500000000000 0.87500000000000 65.380 > 33 39 Zn 0.12500000000000 0.87500000000000 0.87500000000000 65.380 > 33 40 Zn 0.62500000000000 0.87500000000000 0.87500000000000 65.380 > 33 41 Zn 0.12500000000000 0.12500000000000 0.12500000000000 65.380 > 33 42 Zn 0.62500000000000 0.12500000000000 0.12500000000000 65.380 > 33 43 Zn 0.12500000000000 0.62500000000000 0.12500000000000 65.380 > 33 44 Zn 0.62500000000000 0.62500000000000 0.12500000000000 65.380 > 33 45 Zn 0.12500000000000 0.12500000000000 0.62500000000000 65.380 > 33 46 Zn 0.62500000000000 0.12500000000000 0.62500000000000 65.380 > 33 47 Zn 0.12500000000000 0.62500000000000 0.62500000000000 65.380 > 33 48 Zn 0.62500000000000 0.62500000000000 0.62500000000000 65.380 > 33 49 Zn 0.37500000000000 0.37500000000000 0.12500000000000 65.380 > 33 50 Zn 0.87500000000000 0.37500000000000 0.12500000000000 65.380 > 33 51 Zn 0.37500000000000 0.87500000000000 0.12500000000000 65.380 > 33 52 Zn 0.87500000000000 0.87500000000000 0.12500000000000 65.380 > 33 53 Zn 0.37500000000000 0.37500000000000 0.62500000000000 65.380 > 33 54 Zn 0.87500000000000 0.37500000000000 0.62500000000000 65.380 > 33 55 Zn 0.37500000000000 0.87500000000000 0.62500000000000 65.380 > 33 56 Zn 0.87500000000000 0.87500000000000 0.62500000000000 65.380 > 33 57 Zn 0.37500000000000 0.12500000000000 0.37500000000000 65.380 > 33 58 Zn 0.87500000000000 0.12500000000000 0.37500000000000 65.380 > 33 59 Zn 0.37500000000000 0.62500000000000 0.37500000000000 65.380 > 33 60 Zn 0.87500000000000 0.62500000000000 0.37500000000000 65.380 > 33 61 Zn 0.37500000000000 0.12500000000000 0.87500000000000 65.380 > 33 62 Zn 0.87500000000000 0.12500000000000 0.87500000000000 65.380 > 33 63 Zn 0.37500000000000 0.62500000000000 0.87500000000000 65.380 > 33 64 Zn 0.87500000000000 0.62500000000000 0.87500000000000 65.380 > 33 65 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 65 66 As 0.50000000000000 0.00000000000000 0.00000000000000 74.922 > 65 67 As 0.00000000000000 0.50000000000000 0.00000000000000 74.922 > 65 68 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 65 69 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 65 70 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 65 71 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 65 72 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 65 73 As 0.00000000000000 0.25000000000000 0.25000000000000 74.922 > 65 74 As 0.50000000000000 0.25000000000000 0.25000000000000 74.922 > 65 75 As 0.00000000000000 0.75000000000000 0.25000000000000 74.922 > 65 76 As 0.50000000000000 0.75000000000000 0.25000000000000 74.922 > 65 77 As 0.00000000000000 0.25000000000000 0.75000000000000 74.922 > 65 78 As 0.50000000000000 0.25000000000000 0.75000000000000 74.922 > 65 79 As 0.00000000000000 0.75000000000000 0.75000000000000 74.922 > 65 80 As 0.50000000000000 0.75000000000000 0.75000000000000 74.922 > 65 81 As 0.25000000000000 0.00000000000000 0.25000000000000 74.922 > 65 82 As 0.75000000000000 0.00000000000000 0.25000000000000 74.922 > 65 83 As 0.25000000000000 0.50000000000000 0.25000000000000 74.922 > 65 84 As 0.75000000000000 0.50000000000000 0.25000000000000 74.922 > 65 85 As 0.25000000000000 0.00000000000000 0.75000000000000 74.922 > 65 86 As 0.75000000000000 0.00000000000000 0.75000000000000 74.922 > 65 87 As 0.25000000000000 0.50000000000000 0.75000000000000 74.922 > 65 88 As 0.75000000000000 0.50000000000000 0.75000000000000 74.922 > 65 89 As 0.25000000000000 0.25000000000000 0.00000000000000 74.922 > 65 90 As 0.75000000000000 0.25000000000000 0.00000000000000 74.922 > 65 91 As 0.25000000000000 0.75000000000000 0.00000000000000 74.922 > 65 92 As 0.75000000000000 0.75000000000000 0.00000000000000 74.922 > 65 93 As 0.25000000000000 0.25000000000000 0.50000000000000 74.922 > 65 94 As 0.75000000000000 0.25000000000000 0.50000000000000 74.922 > 65 95 As 0.25000000000000 0.75000000000000 0.50000000000000 74.922 > 65 96 As 0.75000000000000 0.75000000000000 0.50000000000000 74.922 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.1996926 0.0000000 0.0000000 0.0000000 14.1996926 0.0000000 0.0000000 0.0000000 14.1996926 -------------------------- Born effective charges -------------------------- 1 Li 1.0118845 0.0000000 0.0000000 0.0000000 1.0118845 0.0000000 0.0000000 0.0000000 1.0118845 2 Zn 1.9376842 0.0000000 0.0000000 0.0000000 1.9376842 0.0000000 0.0000000 0.0000000 1.9376842 3 As -2.9495687 0.0000000 0.0000000 0.0000000 -2.9495687 0.0000000 0.0000000 0.0000000 -2.9495687 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yxz) 0.00000001 (yxz) 0.00000001 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:13:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:13:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.937527515000001 2.937527515000001 b 2.937527515000001 0.000000000000000 2.937527515000001 c 2.937527515000001 2.937527515000001 0.000000000000000 Atomic positions (fractional): 1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 2 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 3 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.750110060000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.750110060000003 0.000000000000000 c 0.000000000000000 0.000000000000000 11.750110060000003 Atomic positions (fractional): 1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 10 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 11 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 12 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 13 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 14 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 15 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 16 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 17 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 26 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 27 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 28 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 29 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 30 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 31 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 32 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 33 Zn 0.12500000000000 0.37500000000000 0.37500000000000 65.380 > 33 34 Zn 0.62500000000000 0.37500000000000 0.37500000000000 65.380 > 33 35 Zn 0.12500000000000 0.87500000000000 0.37500000000000 65.380 > 33 36 Zn 0.62500000000000 0.87500000000000 0.37500000000000 65.380 > 33 37 Zn 0.12500000000000 0.37500000000000 0.87500000000000 65.380 > 33 38 Zn 0.62500000000000 0.37500000000000 0.87500000000000 65.380 > 33 39 Zn 0.12500000000000 0.87500000000000 0.87500000000000 65.380 > 33 40 Zn 0.62500000000000 0.87500000000000 0.87500000000000 65.380 > 33 41 Zn 0.12500000000000 0.12500000000000 0.12500000000000 65.380 > 33 42 Zn 0.62500000000000 0.12500000000000 0.12500000000000 65.380 > 33 43 Zn 0.12500000000000 0.62500000000000 0.12500000000000 65.380 > 33 44 Zn 0.62500000000000 0.62500000000000 0.12500000000000 65.380 > 33 45 Zn 0.12500000000000 0.12500000000000 0.62500000000000 65.380 > 33 46 Zn 0.62500000000000 0.12500000000000 0.62500000000000 65.380 > 33 47 Zn 0.12500000000000 0.62500000000000 0.62500000000000 65.380 > 33 48 Zn 0.62500000000000 0.62500000000000 0.62500000000000 65.380 > 33 49 Zn 0.37500000000000 0.37500000000000 0.12500000000000 65.380 > 33 50 Zn 0.87500000000000 0.37500000000000 0.12500000000000 65.380 > 33 51 Zn 0.37500000000000 0.87500000000000 0.12500000000000 65.380 > 33 52 Zn 0.87500000000000 0.87500000000000 0.12500000000000 65.380 > 33 53 Zn 0.37500000000000 0.37500000000000 0.62500000000000 65.380 > 33 54 Zn 0.87500000000000 0.37500000000000 0.62500000000000 65.380 > 33 55 Zn 0.37500000000000 0.87500000000000 0.62500000000000 65.380 > 33 56 Zn 0.87500000000000 0.87500000000000 0.62500000000000 65.380 > 33 57 Zn 0.37500000000000 0.12500000000000 0.37500000000000 65.380 > 33 58 Zn 0.87500000000000 0.12500000000000 0.37500000000000 65.380 > 33 59 Zn 0.37500000000000 0.62500000000000 0.37500000000000 65.380 > 33 60 Zn 0.87500000000000 0.62500000000000 0.37500000000000 65.380 > 33 61 Zn 0.37500000000000 0.12500000000000 0.87500000000000 65.380 > 33 62 Zn 0.87500000000000 0.12500000000000 0.87500000000000 65.380 > 33 63 Zn 0.37500000000000 0.62500000000000 0.87500000000000 65.380 > 33 64 Zn 0.87500000000000 0.62500000000000 0.87500000000000 65.380 > 33 65 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 65 66 As 0.50000000000000 0.00000000000000 0.00000000000000 74.922 > 65 67 As 0.00000000000000 0.50000000000000 0.00000000000000 74.922 > 65 68 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 65 69 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 65 70 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 65 71 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 65 72 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 65 73 As 0.00000000000000 0.25000000000000 0.25000000000000 74.922 > 65 74 As 0.50000000000000 0.25000000000000 0.25000000000000 74.922 > 65 75 As 0.00000000000000 0.75000000000000 0.25000000000000 74.922 > 65 76 As 0.50000000000000 0.75000000000000 0.25000000000000 74.922 > 65 77 As 0.00000000000000 0.25000000000000 0.75000000000000 74.922 > 65 78 As 0.50000000000000 0.25000000000000 0.75000000000000 74.922 > 65 79 As 0.00000000000000 0.75000000000000 0.75000000000000 74.922 > 65 80 As 0.50000000000000 0.75000000000000 0.75000000000000 74.922 > 65 81 As 0.25000000000000 0.00000000000000 0.25000000000000 74.922 > 65 82 As 0.75000000000000 0.00000000000000 0.25000000000000 74.922 > 65 83 As 0.25000000000000 0.50000000000000 0.25000000000000 74.922 > 65 84 As 0.75000000000000 0.50000000000000 0.25000000000000 74.922 > 65 85 As 0.25000000000000 0.00000000000000 0.75000000000000 74.922 > 65 86 As 0.75000000000000 0.00000000000000 0.75000000000000 74.922 > 65 87 As 0.25000000000000 0.50000000000000 0.75000000000000 74.922 > 65 88 As 0.75000000000000 0.50000000000000 0.75000000000000 74.922 > 65 89 As 0.25000000000000 0.25000000000000 0.00000000000000 74.922 > 65 90 As 0.75000000000000 0.25000000000000 0.00000000000000 74.922 > 65 91 As 0.25000000000000 0.75000000000000 0.00000000000000 74.922 > 65 92 As 0.75000000000000 0.75000000000000 0.00000000000000 74.922 > 65 93 As 0.25000000000000 0.25000000000000 0.50000000000000 74.922 > 65 94 As 0.75000000000000 0.25000000000000 0.50000000000000 74.922 > 65 95 As 0.25000000000000 0.75000000000000 0.50000000000000 74.922 > 65 96 As 0.75000000000000 0.75000000000000 0.50000000000000 74.922 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.1996926 0.0000000 0.0000000 0.0000000 14.1996926 0.0000000 0.0000000 0.0000000 14.1996926 -------------------------- Born effective charges -------------------------- 1 Li 1.0118845 0.0000000 0.0000000 0.0000000 1.0118845 0.0000000 0.0000000 0.0000000 1.0118845 2 Zn 1.9376842 0.0000000 0.0000000 0.0000000 1.9376842 0.0000000 0.0000000 0.0000000 1.9376842 3 As -2.9495687 0.0000000 0.0000000 0.0000000 -2.9495687 0.0000000 0.0000000 0.0000000 -2.9495687 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yxz) 0.00000001 (yxz) 0.00000001 (yzx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 15 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.12, Number of G-points: 307, Lambda: 0.44 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 5.494 ( -0.000 0.000 0.000) 0.000 5.494 ( -0.000 0.000 0.000) 0.000 5.494 ( 0.000 0.000 0.000) 0.000 9.982 ( 0.000 0.000 -0.000) 0.000 9.982 ( -0.000 0.000 0.000) 0.000 9.982 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -16.412 16.412 16.412) 28.427 0.581 ( -16.412 16.412 16.412) 28.427 0.951 ( -27.554 27.554 27.554) 47.724 5.489 ( 0.331 -0.331 -0.331) 0.573 5.489 ( 0.331 -0.331 -0.331) 0.573 6.095 ( 0.948 -0.948 -0.948) 1.643 9.984 ( -0.141 0.141 0.141) 0.244 9.984 ( -0.141 0.141 0.141) 0.244 10.593 ( -0.065 0.065 0.065) 0.113 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( -13.692 13.692 13.692) 23.715 1.098 ( -13.692 13.692 13.692) 23.715 1.864 ( -25.936 25.936 25.936) 44.922 5.470 ( 0.795 -0.795 -0.795) 1.378 5.470 ( 0.795 -0.795 -0.795) 1.378 6.045 ( 2.063 -2.063 -2.063) 3.573 9.991 ( -0.253 0.253 0.253) 0.439 9.991 ( -0.253 0.253 0.253) 0.439 10.603 ( -0.652 0.652 0.652) 1.129 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -9.937 9.937 9.937) 17.211 1.501 ( -9.937 9.937 9.937) 17.211 2.707 ( -23.449 23.449 23.449) 40.615 5.435 ( 1.251 -1.251 -1.251) 2.167 5.435 ( 1.251 -1.251 -1.251) 2.167 5.951 ( 3.483 -3.483 -3.483) 6.032 10.001 ( -0.329 0.329 0.329) 0.571 10.001 ( -0.329 0.329 0.329) 0.571 10.646 ( -1.969 1.969 1.969) 3.410 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( -6.134 6.134 6.134) 10.624 1.774 ( -6.134 6.134 6.134) 10.624 3.447 ( -19.680 19.680 19.680) 34.086 5.388 ( 1.471 -1.471 -1.471) 2.549 5.388 ( 1.471 -1.471 -1.471) 2.549 5.810 ( 4.640 -4.640 -4.640) 8.037 10.013 ( -0.399 0.399 0.399) 0.691 10.013 ( -0.399 0.399 0.399) 0.691 10.740 ( -3.550 3.550 3.550) 6.149 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( -3.169 3.169 3.169) 5.488 1.929 ( -3.169 3.169 3.169) 5.488 4.018 ( -13.384 13.384 13.384) 23.182 5.338 ( 1.377 -1.377 -1.377) 2.385 5.338 ( 1.377 -1.377 -1.377) 2.385 5.660 ( 3.642 -3.642 -3.642) 6.308 10.028 ( -0.451 0.451 0.451) 0.781 10.028 ( -0.451 0.451 0.451) 0.781 10.878 ( -4.349 4.349 4.349) 7.533 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( -1.350 1.350 1.350) 2.338 2.003 ( -1.350 1.350 1.350) 2.338 4.330 ( -4.962 4.962 4.962) 8.594 5.297 ( 0.984 -0.984 -0.984) 1.704 5.297 ( 0.984 -0.984 -0.984) 1.704 5.597 ( -0.088 0.088 0.088) 0.152 10.043 ( -0.390 0.390 0.390) 0.675 10.043 ( -0.390 0.390 0.390) 0.675 11.018 ( -3.584 3.584 3.584) 6.208 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( -0.358 0.358 0.358) 0.620 2.030 ( -0.358 0.358 0.358) 0.620 4.405 ( -0.470 0.470 0.470) 0.814 5.274 ( 0.358 -0.358 -0.358) 0.620 5.274 ( 0.358 -0.358 -0.358) 0.620 5.630 ( -1.018 1.018 1.018) 1.763 10.052 ( -0.158 0.158 0.158) 0.273 10.052 ( -0.158 0.158 0.158) 0.273 11.106 ( -1.382 1.382 1.382) 2.394 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -0.000 0.000 28.740) 28.740 0.673 ( -0.000 0.000 28.740) 28.740 1.095 ( -0.000 0.000 47.219) 47.219 5.468 ( 0.000 -0.000 -2.266) 2.266 5.468 ( 0.000 -0.000 -2.266) 2.266 6.098 ( 0.000 -0.000 -1.222) 1.222 9.982 ( -0.000 0.000 0.048) 0.048 9.982 ( -0.000 0.000 0.048) 0.048 10.614 ( -0.000 0.000 1.886) 1.886 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -6.774 6.774 23.591) 25.462 1.096 ( -7.822 7.822 24.937) 27.280 1.772 ( -13.156 13.156 39.594) 43.747 5.439 ( -0.184 0.184 -3.276) 3.286 5.458 ( -1.231 1.231 -2.980) 3.451 6.058 ( 1.661 -1.661 -2.420) 3.372 9.985 ( -0.194 0.194 0.189) 0.333 9.993 ( -0.603 0.603 0.557) 1.019 10.623 ( 1.018 -1.018 2.530) 2.911 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( -6.570 6.570 17.474) 19.791 1.526 ( -6.043 6.043 21.683) 23.306 2.526 ( -17.655 17.655 30.374) 39.319 5.403 ( -0.239 0.239 -3.950) 3.964 5.444 ( -0.311 0.311 -2.768) 2.803 5.969 ( 2.734 -2.734 -4.459) 5.902 9.994 ( -0.317 0.317 0.378) 0.586 10.017 ( -0.258 0.258 1.750) 1.787 10.639 ( -0.144 0.144 2.523) 2.531 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( -4.200 4.200 12.464) 13.807 1.846 ( -1.905 1.905 18.628) 18.822 3.239 ( -18.363 18.363 22.186) 34.155 5.361 ( -0.180 0.180 -4.207) 4.215 5.409 ( 0.802 -0.802 -2.364) 2.622 5.835 ( 3.570 -3.570 -6.206) 8.001 10.008 ( -0.378 0.378 0.569) 0.781 10.040 ( 0.518 -0.518 2.768) 2.863 10.696 ( -2.539 2.539 2.407) 4.322 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( -1.547 1.547 9.174) 9.432 2.039 ( 1.852 -1.852 15.660) 15.878 3.836 ( -15.545 15.545 13.782) 25.946 5.317 ( -0.150 0.150 -4.161) 4.166 5.356 ( 1.406 -1.406 -2.621) 3.289 5.685 ( 3.219 -3.219 -5.152) 6.875 10.024 ( -0.399 0.399 0.683) 0.885 10.056 ( 0.988 -0.988 3.023) 3.330 10.806 ( -4.658 4.658 2.021) 6.890 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 0.598 -0.598 7.600) 7.647 2.131 ( 4.199 -4.199 13.283) 14.551 4.223 ( -8.956 8.956 4.486) 13.436 5.276 ( -0.331 0.331 -3.915) 3.943 5.287 ( 0.889 -0.889 -4.312) 4.491 5.609 ( 0.712 -0.712 0.411) 1.088 10.040 ( -0.342 0.342 0.580) 0.755 10.066 ( 0.969 -0.969 2.721) 3.047 10.938 ( -5.210 5.210 0.632) 7.395 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 2.125 -2.125 7.006) 7.623 2.163 ( 5.260 -5.260 11.697) 13.862 4.361 ( -2.914 2.914 -1.518) 4.391 5.235 ( -0.965 0.965 -4.649) 4.845 5.246 ( -0.827 0.827 -3.471) 3.663 5.641 ( -0.467 0.467 3.411) 3.474 10.051 ( -0.173 0.173 0.215) 0.325 10.074 ( 0.875 -0.875 2.275) 2.590 11.039 ( -3.997 3.997 -1.859) 5.950 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 3.207 -3.207 6.523) 7.945 2.164 ( 5.763 -5.763 10.676) 13.432 4.376 ( -1.218 1.218 -2.782) 3.273 5.224 ( -2.204 2.204 -3.857) 4.959 5.237 ( -1.559 1.559 -2.834) 3.590 5.664 ( 1.433 -1.433 1.721) 2.659 10.052 ( 0.054 -0.054 -0.242) 0.254 10.077 ( 0.987 -0.987 1.940) 2.390 11.067 ( -1.646 1.646 -4.655) 5.205 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 4.172 -4.172 5.551) 8.101 2.143 ( 6.448 -6.448 9.810) 13.394 4.338 ( 1.429 -1.429 -5.772) 6.116 5.248 ( -3.017 3.017 -2.050) 4.734 5.253 ( -2.309 2.309 -2.023) 3.841 5.625 ( 2.283 -2.283 0.430) 3.257 10.044 ( 0.232 -0.232 -0.515) 0.611 10.073 ( 1.266 -1.266 1.877) 2.594 11.010 ( 0.829 -0.829 -6.694) 6.796 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( 5.582 -5.582 3.672) 8.706 2.087 ( 7.896 -7.896 8.613) 14.102 4.122 ( 8.920 -8.920 -12.950) 18.078 5.295 ( -2.821 2.821 -1.043) 4.123 5.311 ( -2.629 2.629 0.928) 3.832 5.617 ( -1.655 1.655 1.054) 2.566 10.032 ( 0.312 -0.312 -0.467) 0.642 10.063 ( 1.564 -1.564 2.109) 3.056 10.890 ( 2.388 -2.388 -7.200) 7.953 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 7.979 -7.979 0.810) 11.312 1.968 ( 10.528 -10.528 6.585) 16.280 3.649 ( 16.586 -16.586 -17.901) 29.507 5.354 ( -2.859 2.859 -0.002) 4.044 5.369 ( -1.070 1.070 1.759) 2.320 5.723 ( -5.718 5.718 1.364) 8.201 10.020 ( 0.348 -0.348 -0.223) 0.540 10.050 ( 1.804 -1.804 2.298) 3.434 10.756 ( 2.458 -2.458 -5.950) 6.892 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 11.423 -11.423 -2.251) 16.311 1.746 ( 14.230 -14.230 3.535) 20.432 2.998 ( 22.163 -22.163 -18.035) 36.161 5.404 ( -0.882 0.882 0.665) 1.414 5.419 ( -2.305 2.305 0.729) 3.341 5.871 ( -5.716 5.716 0.849) 8.128 10.010 ( 0.406 -0.406 -0.026) 0.575 10.032 ( 1.843 -1.843 1.827) 3.183 10.657 ( 1.467 -1.467 -3.407) 3.990 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 15.389 -15.389 -3.668) 22.071 1.400 ( 18.038 -18.038 0.173) 25.510 2.259 ( 26.896 -26.896 -13.030) 40.207 5.428 ( -1.198 1.198 -0.443) 1.752 5.469 ( -1.316 1.316 0.735) 2.001 5.990 ( -4.091 4.091 0.401) 5.799 10.001 ( 0.447 -0.447 0.026) 0.633 10.009 ( 1.408 -1.408 0.721) 2.118 10.611 ( 0.553 -0.553 -0.896) 1.189 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 18.787 -18.787 -0.000) 26.569 0.953 ( 20.412 -20.412 -0.000) 28.867 1.514 ( 31.175 -31.175 -0.000) 44.088 5.453 ( -1.397 1.397 0.000) 1.976 5.493 ( -0.376 0.376 0.000) 0.532 6.066 ( -2.320 2.320 0.000) 3.280 9.989 ( 0.611 -0.611 -0.000) 0.864 9.991 ( 0.386 -0.386 -0.000) 0.546 10.600 ( 0.273 -0.273 -0.000) 0.387 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -0.000 0.000 25.071) 25.071 1.287 ( -0.000 0.000 25.071) 25.071 2.120 ( -0.000 0.000 42.633) 42.633 5.392 ( 0.000 -0.000 -4.404) 4.404 5.392 ( 0.000 -0.000 -4.404) 4.404 6.051 ( 0.000 -0.000 -3.029) 3.029 9.987 ( -0.000 0.000 0.508) 0.508 9.987 ( -0.000 0.000 0.508) 0.508 10.678 ( -0.000 0.000 3.740) 3.740 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -2.446 2.446 21.180) 21.461 1.639 ( -6.117 6.117 22.234) 23.858 2.647 ( -5.753 5.753 36.531) 37.426 5.342 ( -0.393 0.393 -5.267) 5.296 5.362 ( -1.939 1.939 -5.326) 5.991 5.982 ( 2.367 -2.367 -4.284) 5.437 9.996 ( -0.120 0.120 0.870) 0.886 10.013 ( -1.318 1.318 1.222) 2.229 10.702 ( 1.682 -1.682 4.328) 4.938 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( -1.998 1.998 16.583) 16.822 2.014 ( -4.689 4.689 20.435) 21.484 3.185 ( -9.640 9.640 26.849) 30.112 5.292 ( -0.748 0.748 -5.797) 5.893 5.347 ( -1.998 1.998 -5.676) 6.340 5.854 ( 3.837 -3.837 -5.383) 7.643 10.011 ( -0.151 0.151 1.149) 1.169 10.066 ( -1.298 1.298 2.500) 3.102 10.713 ( 1.144 -1.144 3.865) 4.190 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( -0.435 0.435 13.252) 13.266 2.290 ( 0.549 -0.549 19.422) 19.438 3.677 ( -11.805 11.805 15.967) 23.101 5.244 ( -0.981 0.981 -6.029) 6.187 5.315 ( -0.833 0.833 -6.186) 6.297 5.708 ( 3.555 -3.555 -4.074) 6.471 10.028 ( -0.131 0.131 1.232) 1.246 10.116 ( 0.177 -0.177 3.665) 3.674 10.750 ( -1.470 1.470 2.205) 3.031 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 1.277 -1.277 11.579) 11.719 2.435 ( 5.145 -5.145 18.171) 19.573 4.054 ( -9.970 9.970 5.549) 15.153 5.200 ( -1.195 1.195 -5.993) 6.227 5.235 ( 0.540 -0.540 -8.092) 8.128 5.638 ( 0.894 -0.894 1.356) 1.854 10.044 ( -0.065 0.065 1.015) 1.019 10.139 ( 1.580 -1.580 4.003) 4.584 10.825 ( -3.946 3.946 -0.318) 5.590 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( 2.869 -2.869 10.903) 11.634 2.485 ( 7.550 -7.550 16.843) 19.942 4.246 ( -5.304 5.304 -1.443) 7.638 5.139 ( -0.871 0.871 -8.192) 8.284 5.165 ( -1.583 1.583 -5.663) 6.090 5.678 ( -0.485 0.485 4.664) 4.714 10.053 ( 0.059 -0.059 0.499) 0.506 10.141 ( 1.918 -1.918 3.645) 4.543 10.905 ( -4.513 4.513 -3.358) 7.211 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 4.312 -4.312 10.275) 11.948 2.488 ( 8.351 -8.351 15.803) 19.729 4.297 ( -2.375 2.375 -3.476) 4.833 5.098 ( -3.104 3.104 -7.092) 8.341 5.147 ( -2.239 2.239 -5.039) 5.951 5.725 ( 1.073 -1.073 3.581) 3.890 10.052 ( 0.192 -0.192 -0.110) 0.293 10.138 ( 1.743 -1.743 3.189) 4.031 10.941 ( -3.387 3.387 -6.282) 7.899 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 5.576 -5.576 9.031) 11.989 2.469 ( 8.716 -8.716 15.086) 19.481 4.282 ( -0.274 0.274 -5.483) 5.496 5.117 ( -4.776 4.776 -4.969) 8.385 5.155 ( -3.076 3.076 -4.119) 5.990 5.702 ( 3.233 -3.233 1.559) 4.830 10.043 ( 0.246 -0.246 -0.504) 0.612 10.135 ( 1.623 -1.623 3.091) 3.849 10.913 ( -1.457 1.457 -8.221) 8.476 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 6.850 -6.850 6.813) 11.843 2.430 ( 9.630 -9.630 14.224) 19.693 4.142 ( 5.230 -5.230 -11.005) 13.259 5.194 ( -3.867 3.867 -2.862) 6.172 5.210 ( -6.262 6.262 -0.984) 8.910 5.639 ( 2.714 -2.714 0.619) 3.888 10.032 ( 0.200 -0.200 -0.516) 0.589 10.135 ( 1.726 -1.726 3.448) 4.224 10.828 ( 0.316 -0.316 -8.561) 8.573 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 8.549 -8.549 3.732) 12.653 2.342 ( 11.680 -11.680 12.066) 20.455 3.791 ( 12.353 -12.353 -14.458) 22.677 5.263 ( -4.269 4.269 -1.398) 6.197 5.348 ( -4.152 4.152 2.095) 6.234 5.623 ( -1.961 1.961 -0.570) 2.831 10.023 ( 0.155 -0.155 -0.273) 0.350 10.132 ( 2.138 -2.138 3.612) 4.710 10.720 ( 1.066 -1.066 -6.983) 7.144 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 10.888 -10.888 0.820) 15.419 2.154 ( 14.768 -14.768 7.034) 22.037 3.291 ( 18.173 -18.173 -10.815) 27.883 5.349 ( -3.929 3.929 -0.246) 5.563 5.410 ( -0.010 0.010 1.402) 1.402 5.725 ( -6.748 6.748 -0.588) 9.561 10.017 ( 0.223 -0.223 -0.054) 0.320 10.112 ( 2.724 -2.724 2.270) 4.472 10.638 ( 0.647 -0.647 -3.480) 3.599 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 13.538 -13.538 -0.000) 19.146 1.824 ( 17.590 -17.590 -0.000) 24.875 2.756 ( 23.051 -23.051 -0.000) 32.600 5.413 ( -0.043 0.043 0.000) 0.060 5.426 ( -2.793 2.793 0.000) 3.950 5.874 ( -6.159 6.159 0.000) 8.711 10.010 ( 0.369 -0.369 -0.000) 0.522 10.062 ( 2.595 -2.595 -0.000) 3.670 10.611 ( 0.230 -0.230 -0.000) 0.326 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -0.000 0.000 20.063) 20.063 1.800 ( -0.000 0.000 20.063) 20.063 3.011 ( -0.000 0.000 35.437) 35.437 5.271 ( 0.000 -0.000 -6.253) 6.253 5.271 ( 0.000 -0.000 -6.253) 6.253 5.959 ( 0.000 -0.000 -5.066) 5.066 10.008 ( -0.000 0.000 1.429) 1.429 10.008 ( -0.000 0.000 1.429) 1.429 10.781 ( -0.000 0.000 5.245) 5.245 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( -0.576 0.576 16.896) 16.916 2.091 ( -6.110 6.110 17.445) 19.468 3.398 ( -1.235 1.235 29.190) 29.242 5.203 ( -0.612 0.612 -6.890) 6.944 5.221 ( -2.067 2.067 -7.032) 7.615 5.868 ( 2.443 -2.443 -5.550) 6.538 10.027 ( 0.031 -0.031 1.850) 1.850 10.050 ( -1.802 1.802 2.055) 3.274 10.814 ( 2.299 -2.299 5.418) 6.319 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( -0.090 0.090 14.018) 14.019 2.430 ( -6.110 6.110 15.869) 18.069 3.718 ( -2.424 2.424 19.702) 19.998 5.143 ( -1.168 1.168 -7.180) 7.368 5.192 ( -2.409 2.409 -7.882) 8.586 5.743 ( 3.124 -3.124 -3.936) 5.917 10.047 ( 0.172 -0.172 1.968) 1.983 10.126 ( -2.220 2.220 2.621) 4.090 10.808 ( 2.888 -2.888 4.393) 5.998 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( 0.818 -0.818 12.331) 12.385 2.692 ( -0.931 0.931 15.461) 15.517 3.958 ( -4.385 4.385 9.117) 11.026 5.093 ( -1.564 1.564 -7.112) 7.448 5.130 ( -0.672 0.672 -9.730) 9.777 5.674 ( 0.907 -0.907 1.042) 1.652 10.062 ( 0.358 -0.358 1.693) 1.767 10.194 ( -0.758 0.758 2.915) 3.106 10.795 ( 1.171 -1.171 1.882) 2.507 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 1.995 -1.995 11.461) 11.804 2.821 ( 4.524 -4.524 15.034) 16.338 4.122 ( -4.614 4.614 1.615) 6.723 5.018 ( -0.313 0.313 -10.364) 10.373 5.054 ( -1.905 1.905 -6.651) 7.176 5.717 ( -0.953 0.953 4.700) 4.889 10.068 ( 0.542 -0.542 1.058) 1.306 10.222 ( 1.157 -1.157 2.892) 3.323 10.799 ( -1.230 1.230 -1.600) 2.363 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 3.460 -3.460 10.556) 11.635 2.848 ( 7.242 -7.242 14.224) 17.527 4.207 ( -2.754 2.754 -1.025) 4.028 4.936 ( -2.616 2.616 -9.359) 10.064 5.031 ( -2.371 2.371 -5.829) 6.725 5.785 ( 0.103 -0.103 4.372) 4.374 10.062 ( 0.649 -0.649 0.294) 0.963 10.217 ( 1.819 -1.819 2.663) 3.703 10.804 ( -2.207 2.207 -4.844) 5.763 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( 5.071 -5.071 8.966) 11.481 2.831 ( 7.923 -7.923 13.465) 17.517 4.224 ( -0.301 0.301 -2.629) 2.663 4.931 ( -5.316 5.316 -7.115) 10.351 5.032 ( -3.081 3.081 -4.675) 6.390 5.794 ( 2.608 -2.608 2.397) 4.399 10.047 ( 0.590 -0.590 -0.261) 0.875 10.207 ( 1.568 -1.568 2.682) 3.479 10.783 ( -1.742 1.742 -6.865) 7.294 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 6.648 -6.648 6.381) 11.362 2.795 ( 8.334 -8.334 12.252) 17.000 4.137 ( 3.800 -3.800 -6.582) 8.497 5.023 ( -7.808 7.808 -2.982) 11.437 5.067 ( -3.982 3.982 -3.140) 6.448 5.732 ( 4.131 -4.131 0.977) 5.924 10.032 ( 0.367 -0.367 -0.399) 0.654 10.208 ( 1.266 -1.266 3.037) 3.525 10.730 ( -0.643 0.643 -7.055) 7.113 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( 8.164 -8.164 3.014) 11.933 2.713 ( 9.781 -9.781 8.423) 16.196 3.904 ( 9.128 -9.128 -7.511) 14.935 5.142 ( -4.746 4.746 -1.370) 6.850 5.202 ( -8.844 8.844 0.043) 12.508 5.648 ( 3.427 -3.427 0.135) 4.848 10.023 ( 0.129 -0.129 -0.213) 0.280 10.212 ( 1.469 -1.469 2.615) 3.340 10.663 ( 0.252 -0.252 -4.776) 4.790 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 9.628 -9.628 -0.000) 13.616 2.513 ( 12.480 -12.480 -0.000) 17.649 3.591 ( 13.860 -13.860 -0.000) 19.600 5.245 ( -4.835 4.835 0.000) 6.838 5.379 ( -5.135 5.135 0.000) 7.263 5.610 ( -1.330 1.330 0.000) 1.880 10.020 ( 0.072 -0.072 -0.000) 0.102 10.186 ( 2.318 -2.318 -0.000) 3.278 10.626 ( 0.419 -0.419 -0.000) 0.592 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( -0.000 0.000 14.896) 14.896 2.196 ( -0.000 0.000 14.896) 14.896 3.713 ( -0.000 0.000 26.160) 26.160 5.113 ( 0.000 -0.000 -7.530) 7.530 5.113 ( 0.000 -0.000 -7.530) 7.530 5.830 ( 0.000 -0.000 -5.970) 5.970 10.052 ( -0.000 0.000 2.403) 2.403 10.052 ( -0.000 0.000 2.403) 2.403 10.909 ( -0.000 0.000 5.904) 5.904 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( -0.101 0.101 12.523) 12.524 2.429 ( -6.309 6.309 12.453) 15.319 3.955 ( 1.932 -1.932 19.644) 19.833 5.035 ( -0.786 0.786 -7.725) 7.805 5.049 ( -1.889 1.889 -7.952) 8.389 5.747 ( 1.424 -1.424 -4.679) 5.094 10.079 ( 0.255 -0.255 2.589) 2.614 10.103 ( -1.807 1.807 2.547) 3.608 10.941 ( 2.953 -2.953 5.515) 6.918 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( 0.029 -0.029 10.849) 10.849 2.727 ( -7.613 7.613 10.328) 14.919 4.074 ( 2.917 -2.917 11.909) 12.604 4.974 ( -1.474 1.474 -7.441) 7.728 4.996 ( -1.396 1.396 -9.190) 9.399 5.692 ( 0.192 -0.192 -0.428) 0.507 10.097 ( 0.628 -0.628 2.313) 2.478 10.179 ( -2.292 2.292 1.939) 3.777 10.907 ( 4.613 -4.613 4.201) 7.759 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.598 ( 0.521 -0.521 9.755) 9.783 2.971 ( -3.659 3.659 8.899) 10.294 4.123 ( 1.188 -1.188 6.292) 6.512 4.896 ( 0.051 -0.051 -10.486) 10.486 4.933 ( -1.957 1.957 -6.641) 7.195 5.734 ( -1.797 1.797 3.551) 4.367 10.101 ( 0.995 -0.995 1.631) 2.154 10.238 ( -1.317 1.317 0.855) 2.049 10.839 ( 4.186 -4.186 2.038) 6.261 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( 1.600 -1.600 8.511) 8.807 3.087 ( 1.700 -1.700 8.038) 8.390 4.178 ( -0.715 0.715 4.134) 4.256 4.781 ( -0.936 0.936 -10.302) 10.386 4.913 ( -2.301 2.301 -5.397) 6.302 5.821 ( -1.370 1.370 4.017) 4.460 10.089 ( 1.220 -1.220 0.782) 1.894 10.257 ( 0.035 -0.035 0.187) 0.194 10.772 ( 2.456 -2.456 -0.584) 3.522 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( 3.234 -3.234 6.521) 7.965 3.097 ( 4.564 -4.564 7.307) 9.750 4.227 ( 0.670 -0.670 2.780) 2.937 4.729 ( -4.371 4.371 -8.341) 10.382 4.917 ( -2.716 2.716 -3.824) 5.420 5.864 ( 0.984 -0.984 2.443) 2.811 10.066 ( 1.178 -1.178 0.113) 1.669 10.252 ( 0.492 -0.492 0.443) 0.825 10.714 ( 1.025 -1.025 -2.685) 3.051 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.674 ( 5.137 -5.137 3.573) 8.096 3.056 ( 5.562 -5.562 5.485) 9.590 4.184 ( 4.089 -4.089 -0.890) 5.850 4.805 ( -7.902 7.902 -3.277) 11.646 4.953 ( -3.411 3.411 -1.959) 5.207 5.831 ( 3.395 -3.395 0.857) 4.878 10.042 ( 0.848 -0.848 -0.132) 1.207 10.251 ( 0.334 -0.334 1.003) 1.108 10.665 ( 0.383 -0.383 -2.934) 2.983 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( 6.923 -6.923 -0.000) 9.790 2.951 ( 7.047 -7.047 -0.000) 9.966 4.046 ( 6.833 -6.833 -0.000) 9.663 4.989 ( -9.343 9.343 0.000) 13.214 5.029 ( -4.275 4.275 0.000) 6.045 5.743 ( 4.430 -4.430 -0.000) 6.266 10.027 ( 0.405 -0.405 -0.000) 0.573 10.250 ( 0.580 -0.580 -0.000) 0.820 10.639 ( 0.163 -0.163 -0.000) 0.230 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( -0.000 0.000 10.329) 10.329 2.481 ( -0.000 0.000 10.329) 10.329 4.188 ( -0.000 0.000 15.564) 15.564 4.937 ( 0.000 -0.000 -7.707) 7.707 4.937 ( 0.000 -0.000 -7.707) 7.707 5.708 ( 0.000 -0.000 -4.337) 4.337 10.113 ( -0.000 0.000 2.821) 2.821 10.113 ( -0.000 0.000 2.821) 2.821 11.040 ( -0.000 0.000 5.399) 5.399 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( -0.360 0.360 8.498) 8.513 2.660 ( -6.058 6.058 7.956) 11.691 4.289 ( 3.695 -3.695 10.020) 11.301 4.863 ( -0.920 0.920 -7.096) 7.215 4.868 ( -1.145 1.145 -7.742) 7.910 5.674 ( -0.602 0.602 -1.572) 1.787 10.139 ( 0.510 -0.510 2.556) 2.655 10.160 ( -1.276 1.276 2.296) 2.920 11.056 ( 3.474 -3.474 4.523) 6.678 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.691 ( -0.604 0.604 7.095) 7.146 2.902 ( -7.854 7.854 5.257) 12.289 4.280 ( 4.622 -4.622 6.881) 9.490 4.788 ( 0.205 -0.205 -8.810) 8.815 4.819 ( -1.706 1.706 -5.866) 6.343 5.713 ( -2.597 2.597 1.830) 4.103 10.146 ( 1.092 -1.092 1.867) 2.423 10.211 ( -1.423 1.423 0.892) 2.201 10.993 ( 5.728 -5.728 3.180) 8.702 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.774 ( -0.186 0.186 5.503) 5.510 3.103 ( -5.094 5.094 3.116) 7.849 4.270 ( 2.634 -2.634 6.754) 7.713 4.668 ( 0.873 -0.873 -9.313) 9.395 4.807 ( -2.195 2.195 -4.130) 5.167 5.810 ( -2.973 2.973 2.695) 4.994 10.132 ( 1.542 -1.542 0.996) 2.398 10.239 ( -0.858 0.858 -0.437) 1.290 10.883 ( 5.984 -5.984 1.606) 8.614 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.815 ( 1.098 -1.098 3.174) 3.534 3.194 ( -0.527 0.527 1.977) 2.113 4.310 ( 1.461 -1.461 6.573) 6.890 4.563 ( -1.487 1.487 -8.226) 8.491 4.824 ( -2.451 2.451 -2.116) 4.061 5.885 ( -1.235 1.235 1.518) 2.314 10.102 ( 1.668 -1.668 0.286) 2.377 10.246 ( -0.453 0.453 -0.588) 0.869 10.770 ( 4.663 -4.663 0.158) 6.596 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( 3.037 -3.037 -0.000) 4.295 3.179 ( 2.849 -2.849 -0.000) 4.029 4.282 ( 4.090 -4.090 -0.000) 5.784 4.612 ( -6.611 6.611 0.000) 9.349 4.871 ( -2.789 2.789 0.000) 3.944 5.893 ( 1.346 -1.346 -0.000) 1.903 10.067 ( 1.390 -1.390 -0.000) 1.966 10.252 ( -0.351 0.351 0.000) 0.497 10.685 ( 2.623 -2.623 -0.000) 3.710 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( -0.000 0.000 6.289) 6.289 2.669 ( -0.000 0.000 6.289) 6.289 4.427 ( -0.000 0.000 6.054) 6.054 4.777 ( 0.000 -0.000 -6.082) 6.082 4.777 ( 0.000 -0.000 -6.082) 6.082 5.646 ( 0.000 -0.000 -1.132) 1.132 10.173 ( -0.000 0.000 2.286) 2.286 10.173 ( -0.000 0.000 2.286) 2.286 11.146 ( -0.000 0.000 3.768) 3.768 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( -0.775 0.775 4.448) 4.581 2.794 ( -5.406 5.406 3.917) 8.590 4.438 ( 3.153 -3.153 3.960) 5.964 4.711 ( 0.495 -0.495 -5.706) 5.749 4.728 ( -1.031 1.031 -4.413) 4.648 5.667 ( -2.303 2.303 0.502) 3.295 10.187 ( 0.718 -0.718 1.588) 1.885 10.202 ( -0.538 0.538 1.334) 1.536 11.138 ( 3.737 -3.737 2.561) 5.873 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( -1.141 1.141 2.519) 2.992 2.976 ( -7.327 7.327 1.507) 10.471 4.409 ( 3.164 -3.164 4.473) 6.327 4.614 ( 2.119 -2.119 -5.790) 6.520 4.724 ( -1.853 1.853 -2.273) 3.469 5.751 ( -3.836 3.836 1.050) 5.526 10.176 ( 1.388 -1.388 0.715) 2.089 10.222 ( -0.478 0.478 0.197) 0.704 11.044 ( 6.158 -6.158 1.209) 8.793 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.838 ( -0.513 0.513 0.000) 0.725 3.134 ( -5.298 5.298 0.000) 7.493 4.395 ( 1.371 -1.371 -0.000) 1.939 4.513 ( 2.306 -2.306 -0.000) 3.262 4.758 ( -2.277 2.277 0.000) 3.220 5.842 ( -3.235 3.235 0.000) 4.574 10.144 ( 1.758 -1.758 -0.000) 2.486 10.232 ( -0.426 0.426 0.000) 0.603 10.903 ( 6.477 -6.477 -0.000) 9.160 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.766 ( -0.000 0.000 2.171) 2.171 2.766 ( -0.000 0.000 2.171) 2.171 4.499 ( -0.000 0.000 1.111) 1.111 4.677 ( 0.000 -0.000 -2.368) 2.368 4.677 ( 0.000 -0.000 -2.368) 2.368 5.640 ( -0.000 0.000 0.158) 0.158 10.210 ( -0.000 0.000 0.878) 0.878 10.210 ( -0.000 0.000 0.878) 0.878 11.205 ( -0.000 0.000 1.350) 1.350 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( -0.955 0.955 0.000) 1.351 2.838 ( -5.036 5.036 0.000) 7.122 4.487 ( 1.563 -1.563 -0.000) 2.210 4.636 ( 2.202 -2.202 -0.000) 3.114 4.676 ( -1.080 1.080 0.000) 1.527 5.676 ( -2.851 2.851 0.000) 4.032 10.206 ( 0.799 -0.799 -0.000) 1.129 10.218 ( -0.188 0.188 0.000) 0.266 11.168 ( 3.801 -3.801 -0.000) 5.376 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -0.000 9.128 21.336) 23.207 1.456 ( -0.000 13.487 22.362) 26.115 2.302 ( -0.000 15.313 35.760) 38.901 5.402 ( 0.000 0.690 -3.245) 3.317 5.430 ( 0.000 1.975 -4.647) 5.049 5.999 ( 0.000 -4.344 -3.678) 5.692 9.997 ( -0.000 0.712 0.301) 0.773 10.010 ( -0.000 1.850 1.285) 2.253 10.640 ( -0.000 -2.364 3.065) 3.871 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 0.035 8.343 16.905) 18.852 1.845 ( 1.022 11.761 19.978) 23.206 2.896 ( -9.520 15.371 27.768) 33.135 5.368 ( 0.820 1.403 -4.765) 5.035 5.402 ( -1.061 0.826 -3.815) 4.045 5.882 ( 0.780 -6.199 -5.284) 8.183 10.007 ( 0.133 0.630 0.416) 0.766 10.056 ( 0.545 2.284 2.493) 3.425 10.652 ( -1.114 -1.898 2.874) 3.620 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 2.300 6.736 12.842) 14.683 2.131 ( 5.423 6.539 18.260) 20.139 3.474 ( -14.586 14.585 18.852) 27.944 5.309 ( -0.324 0.045 -6.028) 6.037 5.377 ( 0.637 0.505 -3.054) 3.161 5.734 ( 0.966 -6.227 -5.510) 8.370 10.018 ( -0.114 0.336 0.561) 0.664 10.096 ( 2.135 1.285 3.435) 4.243 10.700 ( -4.132 0.270 2.104) 4.645 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 4.862 4.860 10.332) 12.410 2.291 ( 9.101 2.160 16.430) 18.906 3.952 ( -13.873 11.113 9.574) 20.189 5.247 ( -1.793 -1.007 -5.973) 6.317 5.311 ( 1.369 -1.942 -5.340) 5.845 5.631 ( 0.662 -2.199 -1.089) 2.542 10.030 ( -0.403 0.022 0.678) 0.789 10.114 ( 2.985 0.199 3.545) 4.639 10.795 ( -6.749 2.183 0.728) 7.131 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( 6.817 2.947 9.280) 11.886 2.361 ( 11.321 0.067 14.742) 18.588 4.232 ( -8.425 5.115 1.166) 9.925 5.191 ( -2.760 -1.689 -6.370) 7.145 5.214 ( -1.402 -1.946 -5.499) 5.999 5.643 ( 0.476 1.595 3.576) 3.944 10.042 ( -0.486 -0.128 0.582) 0.769 10.118 ( 2.889 -0.109 3.136) 4.265 10.902 ( -7.538 2.304 -1.486) 8.021 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 8.091 0.997 8.802) 11.997 2.383 ( 12.518 -0.201 13.472) 18.391 4.316 ( -4.018 0.910 -2.674) 4.911 5.142 ( -4.547 -0.720 -5.980) 7.547 5.178 ( -3.453 -0.499 -4.270) 5.514 5.698 ( 1.455 1.192 3.651) 4.107 10.050 ( -0.243 -0.072 0.210) 0.330 10.119 ( 2.660 -0.050 2.740) 3.819 10.970 ( -6.500 0.940 -4.192) 7.792 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( -0.000 4.812 18.781) 19.387 1.930 ( -0.000 10.434 19.033) 21.706 3.072 ( -0.000 5.772 31.329) 31.856 5.290 ( 0.000 1.344 -6.801) 6.933 5.311 ( 0.000 3.105 -5.435) 6.259 5.898 ( 0.000 -5.175 -5.063) 7.240 10.011 ( -0.000 0.239 1.083) 1.109 10.048 ( -0.000 3.130 1.985) 3.706 10.730 ( -0.000 -3.856 4.689) 6.070 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( 2.973 4.948 15.412) 16.458 2.272 ( -1.978 9.068 17.191) 19.537 3.475 ( -4.943 6.078 22.645) 23.962 5.220 ( -0.726 0.560 -7.591) 7.646 5.296 ( -0.578 3.831 -5.958) 7.107 5.765 ( 1.318 -6.191 -4.526) 7.781 10.026 ( -0.052 -0.077 1.295) 1.299 10.117 ( -0.062 3.524 2.808) 4.506 10.732 ( -0.255 -4.137 3.926) 5.709 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 4.887 4.145 12.879) 14.385 2.535 ( 2.683 3.405 16.748) 17.300 3.828 ( -8.494 7.180 12.194) 16.505 5.152 ( -2.268 -0.328 -7.538) 7.878 5.249 ( 0.593 1.197 -8.182) 8.290 5.663 ( 0.950 -2.967 -0.391) 3.140 10.040 ( -0.200 -0.394 1.359) 1.429 10.177 ( 1.494 1.736 3.491) 4.175 10.744 ( -2.798 -2.050 1.725) 3.874 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 6.403 2.791 11.615) 13.554 2.670 ( 7.637 -1.574 16.198) 17.977 4.088 ( -7.921 6.106 3.077) 10.464 5.091 ( -3.085 -1.144 -7.810) 8.475 5.140 ( -0.326 -0.881 -8.636) 8.686 5.675 ( 0.125 1.276 4.126) 4.321 10.051 ( -0.161 -0.527 1.115) 1.244 10.199 ( 2.933 -0.336 3.680) 4.718 10.786 ( -5.412 0.356 -1.406) 5.603 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( 7.727 1.064 10.901) 13.405 2.712 ( 10.444 -3.723 15.272) 18.873 4.215 ( -4.635 3.014 -1.589) 5.753 5.016 ( -3.694 -0.427 -8.575) 9.346 5.080 ( -3.455 0.196 -6.145) 7.052 5.745 ( 0.739 1.454 4.808) 5.078 10.056 ( 0.120 -0.422 0.578) 0.725 10.196 ( 3.198 -0.906 3.419) 4.769 10.829 ( -6.107 1.081 -4.555) 7.695 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( 8.921 -0.958 9.926) 13.380 2.709 ( 11.631 -3.863 14.352) 18.873 4.245 ( -2.436 0.354 -3.092) 3.952 4.991 ( -6.029 1.916 -7.019) 9.450 5.069 ( -4.486 1.054 -5.105) 6.877 5.774 ( 2.912 -0.939 2.895) 4.212 10.052 ( 0.502 -0.137 -0.015) 0.521 10.189 ( 3.046 -0.474 3.265) 4.490 10.837 ( -5.046 0.526 -6.951) 8.605 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( 9.925 -2.957 8.281) 13.260 2.687 ( 12.354 -3.908 13.255) 18.536 4.197 ( 0.262 -3.025 -6.250) 6.949 5.039 ( -7.799 3.730 -4.035) 9.540 5.093 ( -5.471 2.530 -3.720) 7.083 5.728 ( 4.576 -2.976 1.126) 5.573 10.042 ( 0.754 0.157 -0.374) 0.856 10.191 ( 3.105 0.048 3.498) 4.677 10.798 ( -2.987 -0.282 -7.930) 8.478 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.360 ( 11.123 -4.511 5.803) 13.332 2.629 ( 13.156 -5.762 10.983) 18.081 4.007 ( 6.491 -7.495 -10.066) 14.129 5.126 ( -7.363 2.050 -2.477) 8.034 5.196 ( -8.188 5.744 -0.224) 10.004 5.653 ( 3.671 -2.192 0.318) 4.287 10.032 ( 0.734 0.263 -0.375) 0.865 10.196 ( 3.340 -0.192 3.584) 4.902 10.728 ( -0.671 -0.282 -6.949) 6.987 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( 13.014 -5.677 2.652) 14.444 2.488 ( 14.228 -9.887 6.240) 18.415 3.672 ( 14.606 -10.461 -8.340) 19.807 5.212 ( -7.571 1.585 -0.965) 7.795 5.342 ( -6.678 1.560 0.996) 6.930 5.633 ( -0.489 3.480 -0.200) 3.520 10.024 ( 0.550 0.110 -0.152) 0.581 10.182 ( 3.372 -1.829 2.229) 4.437 10.665 ( 1.307 1.232 -3.693) 4.106 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 15.302 -6.898 -0.000) 16.785 2.215 ( 16.329 -13.520 -0.000) 21.200 3.281 ( 22.137 -12.312 -0.000) 25.330 5.305 ( -7.222 0.599 0.000) 7.247 5.385 ( -3.063 -2.801 -0.000) 4.150 5.741 ( -4.972 7.957 0.000) 9.383 10.017 ( 0.428 -0.214 -0.000) 0.478 10.126 ( 3.049 -3.255 -0.000) 4.459 10.647 ( 2.519 2.624 0.000) 3.638 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( -0.000 3.595 14.652) 15.087 2.312 ( -0.000 9.242 14.590) 17.271 3.697 ( -0.000 -0.742 23.260) 23.272 5.119 ( 0.000 0.441 -7.933) 7.945 5.168 ( 0.000 4.248 -7.218) 8.375 5.781 ( 0.000 -4.081 -4.883) 6.364 10.048 ( -0.000 -0.373 2.110) 2.142 10.098 ( -0.000 3.749 2.413) 4.458 10.845 ( -0.000 -5.191 5.290) 7.411 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 4.091 4.128 12.368) 13.666 2.614 ( -4.785 8.835 12.839) 16.303 3.905 ( -0.704 -1.299 15.063) 15.135 5.041 ( -1.758 0.005 -7.953) 8.145 5.127 ( 0.038 3.326 -8.791) 9.399 5.696 ( 0.641 -2.397 -1.292) 2.798 10.066 ( 0.010 -0.779 2.147) 2.284 10.176 ( -0.528 4.120 2.266) 4.732 10.824 ( 0.891 -6.602 4.078) 7.811 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.532 ( 5.064 3.521 10.964) 12.580 2.868 ( -0.863 4.011 12.126) 12.801 4.039 ( -2.185 0.656 7.032) 7.393 4.977 ( -2.688 -0.531 -7.946) 8.405 5.034 ( 0.046 0.408 -9.908) 9.916 5.703 ( -0.301 1.471 3.383) 3.702 10.077 ( 0.248 -1.001 1.809) 2.082 10.241 ( 0.505 2.634 1.846) 3.255 10.781 ( -0.381 -5.665 1.657) 5.915 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( 5.944 2.246 9.996) 11.844 2.993 ( 4.697 -1.247 11.609) 12.585 4.137 ( -2.922 2.122 2.374) 4.322 4.885 ( -1.718 -0.722 -9.983) 10.155 4.964 ( -3.271 0.440 -6.672) 7.443 5.783 ( -0.210 2.371 4.830) 5.385 10.078 ( 0.666 -0.945 1.137) 1.622 10.264 ( 2.067 0.708 1.627) 2.725 10.747 ( -2.520 -3.371 -1.506) 4.471 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.670 ( 7.215 0.457 8.664) 11.284 3.016 ( 7.851 -3.646 10.834) 13.868 4.199 ( -1.583 0.600 0.768) 1.859 4.816 ( -4.515 1.991 -8.785) 10.076 4.948 ( -4.292 0.839 -5.157) 6.761 5.842 ( 1.655 0.318 3.486) 3.872 10.067 ( 1.072 -0.628 0.400) 1.305 10.258 ( 2.724 0.229 1.811) 3.279 10.721 ( -3.475 -1.739 -4.228) 5.743 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.660 ( 8.730 -1.551 6.513) 11.002 2.992 ( 8.853 -4.260 9.628) 13.756 4.187 ( 0.995 -2.931 -1.898) 3.631 4.845 ( -7.476 5.428 -5.209) 10.606 4.964 ( -5.125 1.648 -3.641) 6.499 5.826 ( 3.942 -2.463 1.576) 4.908 10.051 ( 1.240 -0.173 -0.088) 1.255 10.256 ( 2.816 0.865 2.354) 3.771 10.687 ( -3.049 -1.063 -5.451) 6.335 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( 10.379 -3.220 3.503) 11.418 2.929 ( 9.310 -5.709 6.521) 12.720 4.064 ( 4.975 -6.125 -4.086) 8.886 4.975 ( -8.951 5.493 -1.473) 10.605 5.028 ( -6.720 4.368 -1.613) 8.175 5.746 ( 4.905 -3.865 0.441) 6.260 10.036 ( 1.077 0.199 -0.180) 1.110 10.263 ( 2.975 1.006 2.261) 3.870 10.649 ( -1.790 -0.441 -4.203) 4.589 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 12.045 -4.448 -0.000) 12.840 2.776 ( 10.724 -8.636 -0.000) 13.769 3.868 ( 9.992 -8.060 -0.000) 12.838 5.095 ( -7.788 2.150 0.000) 8.080 5.195 ( -9.464 7.159 0.000) 11.867 5.656 ( 3.965 -2.533 -0.000) 4.705 10.027 ( 0.750 0.309 -0.000) 0.811 10.247 ( 3.148 -0.452 -0.000) 3.180 10.636 ( -0.104 0.829 0.000) 0.835 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( -0.000 3.473 10.309) 10.878 2.594 ( -0.000 9.035 10.235) 13.652 4.118 ( -0.000 -5.097 13.879) 14.786 4.940 ( 0.000 0.161 -7.723) 7.724 4.988 ( 0.000 3.461 -8.363) 9.051 5.696 ( 0.000 -0.673 -2.190) 2.291 10.103 ( -0.000 -0.826 2.637) 2.764 10.152 ( -0.000 3.256 2.195) 3.926 10.963 ( 0.000 -6.437 4.903) 8.092 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.649 ( 3.380 4.111 8.744) 10.236 2.850 ( -5.471 9.680 7.934) 13.660 4.169 ( 1.778 -5.504 8.748) 10.488 4.867 ( -1.599 0.030 -7.421) 7.591 4.915 ( 0.033 1.229 -9.224) 9.305 5.706 ( -0.602 2.372 1.863) 3.076 10.118 ( 0.404 -1.234 2.274) 2.619 10.214 ( -0.608 3.361 1.020) 3.564 10.913 ( 1.838 -8.611 3.635) 9.526 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( 3.898 3.595 7.568) 9.241 3.073 ( -2.661 6.300 6.003) 9.100 4.183 ( 1.042 -3.022 6.299) 7.064 4.772 ( 0.046 -1.005 -9.811) 9.863 4.850 ( -2.863 0.580 -6.013) 6.686 5.790 ( -1.098 3.831 3.772) 5.488 10.117 ( 1.031 -1.370 1.536) 2.302 10.257 ( -0.059 2.582 -0.288) 2.599 10.822 ( 1.784 -8.603 1.899) 8.989 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.807 ( 4.920 2.287 5.922) 8.031 3.180 ( 2.324 1.571 4.857) 5.609 4.228 ( -0.303 -1.186 5.679) 5.810 4.660 ( -1.657 0.401 -9.484) 9.636 4.840 ( -3.883 0.687 -4.000) 5.617 5.875 ( 0.115 2.405 2.990) 3.839 10.099 ( 1.575 -1.185 0.715) 2.096 10.271 ( 0.940 2.035 -0.649) 2.334 10.730 ( 0.458 -6.923 -0.047) 6.939 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.811 ( 6.561 0.360 3.341) 7.372 3.182 ( 5.443 -1.337 3.618) 6.671 4.248 ( 1.607 -4.069 2.510) 5.044 4.644 ( -5.939 5.336 -5.205) 9.531 4.862 ( -4.493 0.972 -2.061) 5.038 5.897 ( 2.385 -0.474 1.252) 2.735 10.073 ( 1.778 -0.732 0.144) 1.928 10.276 ( 1.657 2.396 0.087) 2.914 10.658 ( -0.935 -4.856 -1.313) 5.117 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.738 ( 8.509 -1.616 -0.000) 8.661 3.108 ( 7.017 -3.426 -0.000) 7.809 4.164 ( 3.677 -5.985 -0.000) 7.024 4.782 ( -8.530 7.764 0.000) 11.535 4.920 ( -5.330 1.687 0.000) 5.590 5.844 ( 4.279 -2.986 -0.000) 5.218 10.049 ( 1.546 -0.191 -0.000) 1.558 10.285 ( 2.377 2.455 0.000) 3.417 10.620 ( -1.889 -2.655 -0.000) 3.258 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.712 ( -0.000 3.538 6.376) 7.292 2.777 ( -0.000 8.837 5.923) 10.638 4.343 ( -0.000 -6.168 6.682) 9.093 4.777 ( 0.000 0.030 -6.503) 6.503 4.805 ( 0.000 1.435 -7.283) 7.424 5.683 ( -0.000 3.138 0.657) 3.206 10.160 ( -0.000 -1.075 2.200) 2.449 10.194 ( -0.000 1.816 1.407) 2.298 11.061 ( 0.000 -7.218 3.530) 8.035 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.804 ( 2.345 4.370 4.809) 6.908 2.976 ( -4.857 9.919 3.312) 11.531 4.331 ( 1.985 -5.466 6.017) 8.368 4.689 ( 0.814 -1.389 -7.847) 8.011 4.753 ( -1.951 0.740 -4.688) 5.131 5.758 ( -1.310 5.159 2.129) 5.733 10.162 ( 0.876 -1.447 1.456) 2.232 10.226 ( -0.385 1.691 0.111) 1.738 10.982 ( 2.343 -9.556 2.255) 10.095 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.866 ( 3.114 3.934 2.836) 5.763 3.152 ( -2.953 7.501 1.406) 8.183 4.333 ( 0.938 -3.253 6.422) 7.260 4.565 ( 1.112 -1.892 -7.692) 7.999 4.755 ( -3.367 0.794 -2.240) 4.121 5.854 ( -1.216 4.678 1.570) 5.082 10.142 ( 1.629 -1.519 0.601) 2.307 10.243 ( -0.003 1.686 -0.516) 1.763 10.857 ( 2.795 -9.735 0.903) 10.168 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.877 ( 4.553 2.420 -0.000) 5.156 3.230 ( 1.462 3.028 0.000) 3.362 4.340 ( 0.872 -4.194 -0.000) 4.284 4.506 ( -2.238 2.489 0.000) 3.347 4.793 ( -3.955 0.786 0.000) 4.032 5.910 ( 0.358 2.318 0.000) 2.346 10.108 ( 1.968 -1.254 -0.000) 2.334 10.259 ( 0.597 2.289 0.000) 2.366 10.733 ( 1.548 -8.060 -0.000) 8.207 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.812 ( 0.000 3.814 2.315) 4.461 2.864 ( -0.000 8.180 1.824) 8.381 4.452 ( -0.000 -3.792 3.078) 4.884 4.648 ( -0.000 -2.310 -4.151) 4.750 4.689 ( 0.000 0.793 -2.601) 2.720 5.704 ( -0.000 5.102 0.724) 5.153 10.196 ( 0.000 -1.166 0.861) 1.450 10.215 ( -0.000 0.511 0.455) 0.684 11.117 ( 0.000 -7.496 1.296) 7.607 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( 2.076 4.658 0.000) 5.100 3.011 ( -4.580 9.636 0.000) 10.669 4.427 ( 1.111 -3.428 -0.000) 3.603 4.568 ( 2.019 -3.467 -0.000) 4.012 4.699 ( -2.379 0.813 0.000) 2.514 5.784 ( -1.476 5.970 0.000) 6.150 10.179 ( 1.096 -1.496 -0.000) 1.855 10.226 ( -0.250 0.812 0.000) 0.850 11.008 ( 2.483 -9.771 -0.000) 10.081 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( -0.000 4.274 14.157) 14.788 2.554 ( -0.000 10.830 13.531) 17.331 3.724 ( -0.000 3.859 16.347) 16.796 5.123 ( 0.000 -0.368 -8.379) 8.387 5.257 ( 0.000 2.014 -8.198) 8.441 5.674 ( 0.000 -4.093 -0.747) 4.160 10.037 ( -0.000 -0.513 1.411) 1.502 10.196 ( -0.000 4.004 2.876) 4.930 10.711 ( 0.000 -5.577 2.935) 6.302 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( 4.109 3.888 12.195) 13.443 2.792 ( 2.644 6.638 12.494) 14.393 3.936 ( -4.149 4.191 8.777) 10.575 5.031 ( -1.614 -0.997 -7.875) 8.101 5.139 ( 0.080 -2.937 -10.373) 10.781 5.678 ( 0.084 1.412 3.693) 3.955 10.047 ( -0.121 -0.756 1.528) 1.709 10.257 ( 1.691 2.184 2.991) 4.071 10.687 ( -2.674 -4.362 0.589) 5.150 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( 6.555 3.014 10.701) 12.906 2.922 ( 7.283 1.916 12.298) 14.421 4.102 ( -4.738 4.079 2.613) 6.776 4.946 ( -2.262 -2.726 -8.455) 9.167 5.005 ( -2.732 -2.174 -8.140) 8.858 5.759 ( 0.430 3.109 5.172) 6.050 10.057 ( -0.008 -0.670 1.403) 1.555 10.274 ( 3.354 -0.019 3.182) 4.624 10.689 ( -5.543 -1.874 -2.433) 6.336 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( 8.227 1.178 9.571) 12.676 2.966 ( 10.263 0.107 11.640) 15.519 4.188 ( -2.417 1.682 -0.349) 2.965 4.860 ( -5.111 -1.607 -7.920) 9.562 4.960 ( -4.714 -0.441 -5.876) 7.546 5.829 ( 1.893 1.443 4.085) 4.728 10.063 ( 0.416 -0.268 0.974) 1.092 10.266 ( 3.531 -0.335 3.279) 4.830 10.703 ( -6.163 -0.412 -4.889) 7.877 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.618 ( -0.000 4.245 10.439) 11.269 2.829 ( -0.000 10.155 10.552) 14.645 4.018 ( -0.000 -2.408 9.926) 10.214 4.941 ( 0.000 -0.188 -7.502) 7.504 5.036 ( 0.000 -0.278 -10.640) 10.643 5.700 ( -0.000 1.467 2.719) 3.089 10.080 ( -0.000 -1.152 2.197) 2.481 10.246 ( -0.000 4.530 1.356) 4.728 10.778 ( 0.000 -8.937 2.978) 9.420 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( 3.928 3.945 8.873) 10.474 3.045 ( 0.299 6.536 9.409) 11.460 4.092 ( -0.963 -0.538 5.652) 5.759 4.861 ( -0.416 -1.005 -7.705) 7.781 4.901 ( -1.785 -2.082 -9.565) 9.950 5.779 ( -0.107 3.771 4.781) 6.089 10.089 ( 0.262 -1.189 1.953) 2.302 10.300 ( 0.918 3.701 0.491) 3.844 10.703 ( -1.107 -8.739 1.145) 8.883 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.825 ( 5.729 2.828 7.651) 9.967 3.165 ( 4.803 1.927 8.508) 9.959 4.162 ( -1.527 0.937 3.352) 3.801 4.741 ( -1.848 -1.850 -9.336) 9.695 4.848 ( -4.052 -0.383 -5.491) 6.835 5.870 ( 0.794 2.786 4.253) 5.146 10.090 ( 0.819 -0.836 1.373) 1.805 10.320 ( 2.448 2.493 0.623) 3.549 10.641 ( -3.173 -6.229 -1.287) 7.108 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.850 ( 7.360 0.804 5.865) 9.445 3.187 ( 7.932 -0.452 7.200) 10.722 4.198 ( 0.203 -1.662 1.263) 2.097 4.691 ( -5.921 2.184 -6.455) 9.028 4.845 ( -5.049 -0.036 -3.889) 6.374 5.904 ( 2.827 -0.086 2.339) 3.670 10.083 ( 1.419 -0.225 0.676) 1.588 10.326 ( 3.135 2.166 1.764) 4.199 10.603 ( -4.047 -3.194 -3.429) 6.192 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.808 ( 8.904 -1.184 3.366) 9.593 3.141 ( 9.250 -2.462 4.370) 10.522 4.144 ( 2.512 -4.362 -1.220) 5.179 4.777 ( -8.504 5.692 -1.906) 10.409 4.876 ( -6.383 0.406 -2.220) 6.770 5.859 ( 4.735 -2.840 0.663) 5.561 10.070 ( 1.776 0.389 0.155) 1.825 10.337 ( 3.194 1.492 2.210) 4.161 10.586 ( -3.366 0.158 -3.416) 4.798 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.696 ( 10.618 -2.480 -0.000) 10.904 3.010 ( 10.093 -5.718 -0.000) 11.600 4.039 ( 5.408 -4.063 -0.000) 6.764 4.919 ( -7.409 2.651 0.000) 7.869 4.972 ( -9.993 4.005 0.000) 10.766 5.764 ( 5.223 -3.692 -0.000) 6.396 10.057 ( 1.763 0.758 -0.000) 1.919 10.321 ( 2.870 -0.886 -0.000) 3.003 10.616 ( -1.354 3.764 0.000) 4.000 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( 0.000 4.545 6.639) 8.046 3.020 ( -0.000 11.152 6.012) 12.669 4.201 ( -0.000 -5.335 6.885) 8.710 4.777 ( -0.000 -0.201 -8.126) 8.129 4.809 ( 0.000 -1.197 -7.614) 7.708 5.777 ( -0.000 4.775 3.554) 5.952 10.129 ( 0.000 -1.489 2.004) 2.497 10.256 ( -0.000 3.627 -0.359) 3.645 10.844 ( 0.000 -11.096 2.689) 11.417 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.908 ( 3.066 4.194 5.180) 7.336 3.200 ( -0.160 8.630 4.050) 9.534 4.224 ( -0.018 -3.322 6.286) 7.110 4.649 ( 0.362 -2.193 -9.411) 9.670 4.758 ( -2.631 -0.127 -4.013) 4.800 5.875 ( -0.043 4.652 3.272) 5.688 10.128 ( 0.755 -1.351 1.359) 2.059 10.286 ( 0.376 3.812 -1.173) 4.006 10.737 ( 0.126 -11.192 1.483) 11.291 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.950 ( 5.059 2.804 2.996) 6.514 3.291 ( 3.774 4.270 2.606) 6.266 4.260 ( -0.283 -3.241 4.521) 5.570 4.548 ( -2.443 0.678 -6.619) 7.088 4.761 ( -3.942 -0.109 -2.032) 4.437 5.939 ( 1.278 2.333 1.630) 3.119 10.113 ( 1.494 -0.852 0.575) 1.813 10.313 ( 1.287 4.553 -0.637) 4.774 10.632 ( -1.036 -9.324 0.117) 9.382 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.919 ( 6.980 0.732 -0.000) 7.018 3.271 ( 7.022 0.390 -0.000) 7.033 4.222 ( 1.673 -5.390 -0.000) 5.643 4.606 ( -6.833 5.527 0.000) 8.789 4.798 ( -5.021 -0.163 0.000) 5.024 5.931 ( 3.241 -0.690 -0.000) 3.313 10.091 ( 1.874 -0.191 -0.000) 1.883 10.345 ( 2.554 4.839 0.000) 5.471 10.563 ( -2.773 -5.876 -0.000) 6.498 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.918 ( -0.000 4.952 2.649) 5.616 3.101 ( 0.000 11.644 1.448) 11.734 4.348 ( -0.000 -4.905 5.652) 7.483 4.587 ( -0.000 -2.876 -6.877) 7.454 4.704 ( 0.000 0.440 -2.360) 2.401 5.839 ( -0.000 6.117 1.572) 6.316 10.163 ( 0.000 -1.603 0.819) 1.800 10.243 ( -0.000 2.226 -0.466) 2.274 10.890 ( 0.000 -11.765 1.128) 11.819 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.970 ( 2.854 4.381 0.000) 5.229 3.241 ( -0.251 9.626 0.000) 9.629 4.338 ( -0.365 -4.326 -0.000) 4.342 4.499 ( 0.643 -2.117 -0.000) 2.212 4.711 ( -2.518 0.286 0.000) 2.534 5.914 ( 0.053 4.849 0.000) 4.850 10.144 ( 0.981 -1.377 -0.000) 1.690 10.269 ( 0.263 3.383 0.000) 3.393 10.756 ( 0.507 -11.690 -0.000) 11.701 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.897 ( -0.000 2.666 7.036) 7.524 3.221 ( -0.000 5.575 7.752) 9.549 4.142 ( -0.000 0.690 4.349) 4.404 4.726 ( -0.000 -4.464 -9.788) 10.758 4.793 ( 0.000 0.172 -5.259) 5.261 5.879 ( -0.000 3.734 4.528) 5.869 10.100 ( 0.000 -0.955 1.850) 2.082 10.352 ( -0.000 4.329 -0.341) 4.342 10.600 ( -0.000 -9.076 0.369) 9.083 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.971 ( 2.943 1.057 5.322) 6.172 3.324 ( 3.473 1.861 6.169) 7.320 4.201 ( 0.031 1.326 2.799) 3.097 4.591 ( -2.494 -2.682 -7.526) 8.370 4.757 ( -2.204 0.104 -3.764) 4.363 5.949 ( 1.034 1.528 2.940) 3.471 10.107 ( 0.623 -0.365 1.351) 1.532 10.387 ( 1.865 2.927 0.809) 3.564 10.524 ( -2.381 -4.871 -1.505) 5.627 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.012 ( -0.000 2.893 2.868) 4.074 3.336 ( -0.000 7.714 2.358) 8.066 4.253 ( -0.000 -2.779 4.856) 5.595 4.524 ( -0.000 -2.488 -6.982) 7.412 4.710 ( 0.000 0.174 -1.910) 1.918 5.954 ( -0.000 3.468 1.796) 3.905 10.132 ( 0.000 -0.979 0.792) 1.259 10.328 ( -0.000 5.446 -1.000) 5.537 10.619 ( 0.000 -11.227 0.754) 11.252 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.98e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.035 ( 2.843 1.016 -0.000) 3.019 3.396 ( 3.247 2.820 0.000) 4.301 4.250 ( 0.803 -2.575 -0.000) 2.697 4.484 ( -3.340 0.740 0.000) 3.421 4.713 ( -2.085 -0.055 0.000) 2.086 5.983 ( 1.227 0.959 0.000) 1.557 10.124 ( 0.840 -0.323 -0.000) 0.900 10.388 ( 1.033 6.563 0.000) 6.644 10.513 ( -1.274 -8.521 -0.000) 8.616 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/30375 10.0 1676.743 1676.743 1676.743 0.000 -0.000 -0.000 3/30375 20.0 1037.003 1037.003 1037.003 0.000 -0.000 -0.000 3/30375 30.0 300.201 300.201 300.201 0.000 -0.000 -0.000 3/30375 40.0 118.290 118.290 118.290 0.000 -0.000 -0.000 3/30375 50.0 67.052 67.052 67.052 0.000 -0.000 -0.000 3/30375 60.0 46.154 46.154 46.154 0.000 -0.000 -0.000 3/30375 70.0 35.294 35.294 35.294 0.000 -0.000 -0.000 3/30375 80.0 28.716 28.716 28.716 0.000 -0.000 -0.000 3/30375 90.0 24.307 24.307 24.307 0.000 -0.000 -0.000 3/30375 100.0 21.139 21.139 21.139 0.000 -0.000 -0.000 3/30375 110.0 18.744 18.744 18.744 0.000 -0.000 -0.000 3/30375 120.0 16.866 16.866 16.866 0.000 -0.000 -0.000 3/30375 130.0 15.350 15.350 15.350 0.000 -0.000 -0.000 3/30375 140.0 14.099 14.099 14.099 0.000 -0.000 -0.000 3/30375 150.0 13.046 13.046 13.046 0.000 -0.000 -0.000 3/30375 160.0 12.147 12.147 12.147 0.000 -0.000 -0.000 3/30375 170.0 11.370 11.370 11.370 0.000 -0.000 -0.000 3/30375 180.0 10.691 10.691 10.691 0.000 -0.000 -0.000 3/30375 190.0 10.092 10.092 10.092 0.000 -0.000 -0.000 3/30375 200.0 9.560 9.560 9.560 0.000 -0.000 -0.000 3/30375 210.0 9.082 9.082 9.082 0.000 -0.000 -0.000 3/30375 220.0 8.652 8.652 8.652 0.000 -0.000 -0.000 3/30375 230.0 8.263 8.263 8.263 0.000 -0.000 -0.000 3/30375 240.0 7.908 7.908 7.908 0.000 -0.000 -0.000 3/30375 250.0 7.583 7.583 7.583 0.000 -0.000 -0.000 3/30375 260.0 7.285 7.285 7.285 0.000 -0.000 -0.000 3/30375 270.0 7.010 7.010 7.010 0.000 -0.000 -0.000 3/30375 280.0 6.756 6.756 6.756 0.000 -0.000 -0.000 3/30375 290.0 6.520 6.520 6.520 0.000 -0.000 -0.000 3/30375 300.0 6.300 6.300 6.300 0.000 -0.000 -0.000 3/30375 310.0 6.095 6.095 6.095 0.000 -0.000 -0.000 3/30375 320.0 5.903 5.903 5.903 0.000 -0.000 -0.000 3/30375 330.0 5.723 5.723 5.723 0.000 -0.000 -0.000 3/30375 340.0 5.554 5.554 5.554 0.000 -0.000 -0.000 3/30375 350.0 5.395 5.395 5.395 0.000 -0.000 -0.000 3/30375 360.0 5.245 5.245 5.245 0.000 -0.000 -0.000 3/30375 370.0 5.104 5.104 5.104 0.000 -0.000 -0.000 3/30375 380.0 4.970 4.970 4.970 0.000 -0.000 -0.000 3/30375 390.0 4.843 4.843 4.843 0.000 -0.000 -0.000 3/30375 400.0 4.722 4.722 4.722 0.000 -0.000 -0.000 3/30375 410.0 4.607 4.607 4.607 0.000 -0.000 -0.000 3/30375 420.0 4.498 4.498 4.498 0.000 -0.000 -0.000 3/30375 430.0 4.394 4.394 4.394 0.000 -0.000 -0.000 3/30375 440.0 4.295 4.295 4.295 0.000 -0.000 -0.000 3/30375 450.0 4.200 4.200 4.200 0.000 -0.000 -0.000 3/30375 460.0 4.109 4.109 4.109 0.000 -0.000 -0.000 3/30375 470.0 4.023 4.023 4.023 0.000 -0.000 -0.000 3/30375 480.0 3.940 3.940 3.940 0.000 -0.000 -0.000 3/30375 490.0 3.860 3.860 3.860 0.000 -0.000 -0.000 3/30375 500.0 3.783 3.783 3.783 0.000 -0.000 -0.000 3/30375 510.0 3.710 3.710 3.710 0.000 -0.000 -0.000 3/30375 520.0 3.639 3.639 3.639 0.000 -0.000 -0.000 3/30375 530.0 3.571 3.571 3.571 0.000 -0.000 -0.000 3/30375 540.0 3.506 3.506 3.506 0.000 -0.000 -0.000 3/30375 550.0 3.443 3.443 3.443 0.000 -0.000 -0.000 3/30375 560.0 3.382 3.382 3.382 0.000 -0.000 -0.000 3/30375 570.0 3.323 3.323 3.323 0.000 -0.000 -0.000 3/30375 580.0 3.267 3.267 3.267 0.000 -0.000 -0.000 3/30375 590.0 3.212 3.212 3.212 0.000 -0.000 -0.000 3/30375 600.0 3.159 3.159 3.159 0.000 -0.000 -0.000 3/30375 610.0 3.108 3.108 3.108 0.000 -0.000 -0.000 3/30375 620.0 3.059 3.059 3.059 0.000 -0.000 -0.000 3/30375 630.0 3.011 3.011 3.011 0.000 -0.000 -0.000 3/30375 640.0 2.964 2.964 2.964 0.000 -0.000 -0.000 3/30375 650.0 2.919 2.919 2.919 0.000 -0.000 -0.000 3/30375 660.0 2.875 2.875 2.875 0.000 -0.000 -0.000 3/30375 670.0 2.833 2.833 2.833 0.000 -0.000 -0.000 3/30375 680.0 2.792 2.792 2.792 0.000 -0.000 -0.000 3/30375 690.0 2.752 2.752 2.752 0.000 -0.000 -0.000 3/30375 700.0 2.713 2.713 2.713 0.000 -0.000 -0.000 3/30375 710.0 2.676 2.676 2.676 0.000 -0.000 -0.000 3/30375 720.0 2.639 2.639 2.639 0.000 -0.000 -0.000 3/30375 730.0 2.603 2.603 2.603 0.000 -0.000 -0.000 3/30375 740.0 2.569 2.569 2.569 0.000 -0.000 -0.000 3/30375 750.0 2.535 2.535 2.535 0.000 -0.000 -0.000 3/30375 760.0 2.502 2.502 2.502 0.000 -0.000 -0.000 3/30375 770.0 2.470 2.470 2.470 0.000 -0.000 -0.000 3/30375 780.0 2.439 2.439 2.439 0.000 -0.000 -0.000 3/30375 790.0 2.408 2.408 2.408 0.000 -0.000 -0.000 3/30375 800.0 2.379 2.379 2.379 0.000 -0.000 -0.000 3/30375 810.0 2.350 2.350 2.350 0.000 -0.000 -0.000 3/30375 820.0 2.321 2.321 2.321 0.000 -0.000 -0.000 3/30375 830.0 2.294 2.294 2.294 0.000 -0.000 -0.000 3/30375 840.0 2.267 2.267 2.267 0.000 -0.000 -0.000 3/30375 850.0 2.241 2.241 2.241 0.000 -0.000 -0.000 3/30375 860.0 2.215 2.215 2.215 0.000 -0.000 -0.000 3/30375 870.0 2.190 2.190 2.190 0.000 -0.000 -0.000 3/30375 880.0 2.165 2.165 2.165 0.000 -0.000 -0.000 3/30375 890.0 2.141 2.141 2.141 0.000 -0.000 -0.000 3/30375 900.0 2.118 2.118 2.118 0.000 -0.000 -0.000 3/30375 910.0 2.095 2.095 2.095 0.000 -0.000 -0.000 3/30375 920.0 2.072 2.072 2.072 0.000 -0.000 -0.000 3/30375 930.0 2.051 2.051 2.051 0.000 -0.000 -0.000 3/30375 940.0 2.029 2.029 2.029 0.000 -0.000 -0.000 3/30375 950.0 2.008 2.008 2.008 0.000 -0.000 -0.000 3/30375 960.0 1.987 1.987 1.987 0.000 -0.000 -0.000 3/30375 970.0 1.967 1.967 1.967 0.000 -0.000 -0.000 3/30375 980.0 1.947 1.947 1.947 0.000 -0.000 -0.000 3/30375 990.0 1.928 1.928 1.928 0.000 -0.000 -0.000 3/30375 1000.0 1.909 1.909 1.909 0.000 -0.000 -0.000 3/30375 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:13:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|